Date: Thursday, August 15, Time: 10:10 - 10:30, Room: 602-604
EARLY DAYS OF STRUCTURE-BASED DRUG DESIGN, THE TRUSOPT STORY
Brian M. McKeever brian_mckeever@merck.com
Session Chair: Howard M. Einspahr
Bristol-Myers Squibb Pharm. Res. Inst. H23-06
PO Box 4000
Princeton NJ 08543-4000
Phone: 609 252 5267
Fax: 609 252 6030
einspahr@bms.com
Program Contact: I. Wilson
Dept. Of Mol. Biology
The Scripps Research Inst. MB 13
10666 N. Torrey Pines Rd.
La Jolla CA 92307
FAX 619 554 6105
wilson@scripps.edu
(E1417) MS04.12.01
Date: Thursday, August 15, Time: 10:10 - 10:30, Room: 602-604
EARLY DAYS OF STRUCTURE-BASED DRUG DESIGN, THE TRUSOPT STORY
Brian M. McKeever
brian_mckeever@merck.com
(E1028) MS04.12.02
Date: Thursday, August 15, Time: 10:30 - 10:50, Room: 602-604
HIV-PROTEASE AS A TARGET MOLECULE IN THE TREATMENT OF AIDS
J. P. Priestle , A. Fssler, G. Bold, H.-G. Grtter and Marc Lang
(E0758) MS04.12.03
Date: Thursday, August 15, Time: 10:50 - 11:00, Room: 602-604
CRYSTAL STRUCTURES OF HIV-1 RT AND NON-NUCLEOSIDE INHIBITOR COMPLEXES: IMPLICATIONS FOR DRUG DESIGN
Jingshan Ren , Robert Esnouf, Andrew Hopkins, Carl Ross, E. Yvonne Jones, Dave Stammers and D. Stuart
ren@biop.ox.ac.uk
(E1280) MS04.12.04
Date: Thursday, August 15, Time: 11:00 - 11:10, Room: 602-604
AN INFLUENZA VIRUS NEURAMINIDASE VARIANT WITH DECREASED SENSITIVITY TO THE NEURAMINIDASE INHIBITOR 4-GUANIDINO-NEU5AC2EN
J.N. Varghese , P.M. Colman, T.J. Blick, T. Tiong, S. Sarasrabudhe and J.L. McKimm-Breschkin
(E0490) MS04.12.05
Date: Thursday, August 15, Time: 11:10 - 11:30, Room: 602-604
STRUCTURE BASED DESIGN OF THROMBIN ACTIVE SITE INHIBITORS
John S. Sack , Shari L. Ohringer, ChiehYing Y. Chang, Mary F. Malley, Lydia Tabernero and Howard M. Einsphar
sack@bms.com
(E1371) MS04.12.06
Date: Thursday, August 15, Time: 11:30 - 11:50, Room: 602-604
SPELUNKING STROMELYSIN: A CASE HISTORY OF STRUCTURE BASED DRUG DESIGN
Jens J. Birktoft , R. Crowther, U. Kammlott, B. Graves, D. Waugh, W. Levin, N. Fotouhi, K. Hull, A. Hanglow, S. Pietranico
jens.birktoft@roche.com
(E1256) MS04.12.07
Date: Thursday, August 15, Time: 11:50 - 12:10, Room: 602-604
STRUCTURE-BASED DESIGN OF CALCINEURIN INHIBITORS
Charles R. Kissinger , Hans Parge, Daniel Knighton, Laura Pelletier, Anna Tempczyk, John Tatlock and Ernest Villafranca
crk@agouron.com
(E1440) MS04.12.08
Date: Thursday, August 15, Time: 12:10 - 12:30, Room: 602-604
HUMAN PLASMA ALBUMIN: THE SECOND STEP IN STRUCTURE-BASED DRUG DESIGN
Daniel C. Carter
(S0246) PS04.12.09
Session: III, Board: 074, Room: Not Yet Assigned
THE MOLECULAR BASIS OF HIV-1 PROTEASE DRUG RESISTANCE
Paul Ala , E. Huston, R. DeLoskey, J. Duke, B. Korant and C.-H. Chang
alap@llaxp.dnet.dupont.com
(S0297) PS04.12.10
Session: III, Board: 075, Room: Not Yet Assigned
PHOSPHOGLYCERATE KINASE FROM TRYPANOSOMA BRUCEI: SELECTIVE INHIBITORS, HOMOLOGY MODELING AND CRYSTALLIZATION
Bradley E. Bernstein , Christophe L. M. J. Verlinde and Wim G. J. Jol
brad@gouda.washington.edu
(S0694) PS04.12.11
Session: III, Board: 076, Room: Not Yet Assigned
STRUCTURAL STUDIES OF INHIBITOR COMPLEXES OF HIV-1 PROTEASE AND OF ITS DRUG RESISTANCE MUTANTS
T.N. Bhat , R.S. Randad, A.Y. Lee, L. Lubkowska, S. Munshi, B. Yu, S. Gulnik, P.J. Collins and J.W. Erickson
bhat@ncifcrf.gov
(E1072) PS04.12.12
Session: III, Board: 077, Room: Not Yet Assigned
COMPLEXES OF CALMODULIN WITH ANTAGONISTS
Zsolt Boecskei , V. Harmat, D. Menyhard, G. Naray-Szabo, B. Vertessy and J. Ovadi
zsolt@para.chem.elte.hu
(E0796) PS04.12.13
Session: III, Board: 078, Room: Not Yet Assigned
STRUCTURE ANALYSIS OF KEY DRUG DESIGN TARGET ENZYMES FROM HUMAN PATHOGENS
Christopher M. Bruns , Andrew S. Arvai, Andrew J. Nowalk, Timothy A. Mietzner, Duncan E. McRee and John A. Tainer
bruns@scripps.edu
(E1162) PS04.12.14
Session: III, Board: 079, Room: Not Yet Assigned
THE STRUCTURE OF A SELF-ASSOCIATED COMPLEX OF STROMELYSIN
Garold L. Bryant Jr. , Eric T. Baldwin, Laura C. Kelly and Barry C. Finzel
glbryant@upj.com
(S0635) PN04.12.15
Date: Not Yet Assigned, Time: Not Yet Assigned, Room: Not Yet Assigned
RATIONAL DESIGN OF SULFONAMIDE INHIBITOR SPECIFIC FOR HUMAN CARBONIC ANHYDRASE 1 ISOZYME
Sugoto Chakravarty , Sunil Ghose, A. Bannerjee and K.K. Kannan
kannan@magnum.barct1.ernet.in
(S0779) PS04.12.16
Session: III, Board: 080, Room: Not Yet Assigned
THE CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN/LY178550 COMPLEX: 5-AMIDINOINDOLE-4-BENZYLPIPERIDINE NON PEPTIDAL ACTIVE SITE INHIBITOR
Nickolay Y. Chirgadze , Danial J. Sall, Robert Hermann, David K. Clawson, V. Joe Klimkowski, Gerald F. Smith, Donetta S. Gifford-Moore and William J. Coffman
nyc@lilly.com
(S0780) PS04.12.17
Session: III, Board: 081, Room: Not Yet Assigned
INFLUENZA B/LEE/40 NEURAMINIDASE: X-RAY STRUCTURE OF THE ENZYME COMPLEXED WITH 4-GUANIDINO-Neu5ac2en
Nickolay Y. Chirgadze , J.M. Colacino, K.A. Staschke, K. Briner, W.J. Hornback, J.E. Munroe, R. Loncharich and W.G. Laver
nyc@lilly.com
(S0781) PS04.12.18
Session: III, Board: 082, Room: Not Yet Assigned
RESISTANCE OF INFLUENZA A AND B TO 4-GUANIDINO-Neu5AC2EN
Nickolay Y. Chirgadze , J.M. Colacino, K.A. Staschke, A. Baxter, G. Air, A. Bansal, E. Garman, J. Tang, W.J. Hornback, J.E. Munroe
nyc@lilly.com
(E0956) PS04.12.19
Session: III, Board: 083, Room: Not Yet Assigned
TOWARDS RATIONAL DRUG DESIGN: CRYSTAL STRCTURES OF GLYCINIMIDE RIBONUCLEOTIDE TRANSFOMYASE
Samantha E. Greasley , Vicente Reyes, Enrico A. Stura, Mark S. Warren, Stephen J. Benkovic, Nancy E. Haynes, D. Boger and Ian A. Wilson
greasley@scripps.edu
(D0074) PS04.12.20
Session: III, Board: 084, Room: Not Yet Assigned
STRUCTURE-BASED DRUG DESIGN WITH HIV INTERGRASE
Jason Greenwald , O. Vix, C. Farnet, F. Bushman and S. Choe
(E1184) PS04.12.21
Session: III, Board: 085, Room: Not Yet Assigned
HIGH RESOLUTION CRYSTAL STRUCTURE OF DEOXY SICKLE CELL HEMOGLOBIN
Daniel J. Harrington , K. Adachi and W.E. Royer, Jr.
dan@bragg.ummed.edu
(E1281) PS04.12.22
Session: III, Board: 086, Room: Not Yet Assigned
TOWARDS UNRAVELLING THE STRUCTURE OF AN ANTIBIOTICS-INACTIVATING ENZYME-KANAMYCIN KINASE
Wai-Ching Hon , Gerald D. Wright, Daniel S-C Yang and Albert M. Berghuis
hon@xtliris.mcmaster.ca
(E0867) PS04.12.23
Session: III, Board: 087, Room: Not Yet Assigned
CONFORMATIONAL CHANGES IN HIV-1 REVERSE TRANSCRIPTASE RELEVANT TO THE DESIGN OF POTENT INHIBITORS
Andrew Lee Hopkins , Jingshan Ren, Robert Esnouf, Carl Ross, E. Yvonne Jones, David Stammers and David Stuart
andrewh@biop.ox.ac.uk
(S0478) PS04.12.24
Session: III, Board: 088, Room: Not Yet Assigned
STRUCTURE-BASED DRUG DESIGN OF A NOVEL SERIES OF HUMAN CATHEPSIN D INHIBITORS
Angela Y. Lee , Pavel Majer, Sergei V. Gulnick, Jack Collins, Abelardo M. Silva, Narayana T. Bhat and John W. Erickson
leea@ncifcrf.gov
(E0718) PS04.12.25
Session: III, Board: 089, Room: Not Yet Assigned
THREE DIMENSIONAL STRUCTURES OF E COLI PNP COMPLEXES
Chenglong Li and Steven Ealick
cl28@cornell.edu
(S0164) PS04.12.26
Session: III, Board: 090, Room: Not Yet Assigned
THROMBIN COMPLEXES WITH THIAZOLE-BASED INHIBITORS: USEFUL PROBES OF THE S1'BINDING SITE
John H. Matthews , Raman Krishnan, Michael J. Costanzo, Bruce E. Maryanoff and A. Tulinsky
matthews@cemvax.cem.msu.edu
(S0274) PS04.12.27
Session: III, Board: 091, Room: Not Yet Assigned
UNIQUE BINDING OF A NOVEL SYNTHETIC INHIBITOR TO BOVINE TRYPSIN
Yoshihiko Odagaki , Hisao Nakai, Kazuhiko Senokuchi, Masanori Kawamura, Nobuyuki Hamanaka, Masahiro Nakamura, Koji Tomoo and Toshimasa Ishida
odagaki@magical.egg.or.jp
(S0370) PS04.12.28
Session: III, Board: 092, Room: Not Yet Assigned
REFINED CRYSTAL STRUCTURE OF BOVINE SPLEEN PURINE NUCLEOSIDE PHOSPHORYLASE AT 16 RESOLUTION
Matthew J. Pugmire , Chen Mao and Steven E. Ealick
pugmire@bio.cornell.edu
(S0166) PS04.12.29
Session: III, Board: 093, Room: Not Yet Assigned
CRYSTAL STRUCTURE OF A-THROMBIN WITH A NEW TYPE OF INHIBITOR: AERUGINOSIN 298-A
J. L. Rios and A. Tulinsky
jorge@cemvax.cem.msu.edu
(S0210) PS04.12.30
Session: III, Board: 094, Room: Not Yet Assigned
CHARACTERIZATION OF A NON-COMPETITIVE INHIBITOR OF HUMAN GLUTATHIONE REDUCTASE
Savvas N. Savvides and P. Andrew Karplus
sns2@cornell.edu
(E0210) PS04.12.31
Session: III, Board: 095, Room: Not Yet Assigned
STRUCTURE AND INHIBITION OF PLASMEPSIN II, A HEMOGLOBIN-DEGRADING ENZYME FROM P FALCIPARUM
A. M. Silva , A. Y. Lee, S. V. Gulnik, R. Majer, J. Collins, T. N. Bhat, P. J. Collins, R. E. Cachau, K. E. Luker, Et Al
abelardo@ncifcrf.gov
(S0165) PS04.12.32
Session: III, Board: 096, Room: Not Yet Assigned
CRYSTAL STRUCTURES OF TWO THROMBIN COMPLEXES WITH NOVEL PEPTIDE MIMETIC INHIBITORS
Robert St Charles , Peggy Vanderhoff-Hanaver, Doug Boatman, Cy Ogdu and A. Tulinsky
rstc@prochal.cem.msu.edu
(E0505) PS04.12.33
Session: III, Board: 097, Room: Not Yet Assigned
STRUCTURE BASED DISCOVERY OF A NEW CLASS OF ENZYME INHIBITORS
Thomas Stout , M. Paola Costi, Daniela Barlocco, Marcella Rinaldi, Brian Shoichet, K. M. Perry, I. D. Kuntz and Robert Stroud
stout@msg.ucsf.edu
(D0086) PS04.12.34
Session: III, Board: 098, Room: Not Yet Assigned
CRYSTAL STRUCTURE OF INFLUENZA VIRUS NEURAMINIDASE WITH INHIBITOR 3,5-DIGUANIDINO-4-(N-ACETYLAMINO) BENZOIC ACID
Elise A. Sudbeck , M.J. Jedrzejas, S. Singh, W.J. Brouillette, G.M. Air, W.G. Laver, Y.S. Babu, S. Bantia, P. Chand and N. Chu
sudbeck@orion.emc.uab.edu
(S0513) PS04.12.35
Session: III, Board: 099, Room: Not Yet Assigned
SIALIDASE INHIBITORS TO PREVENT BACTERIAL VAGINOSIS RELATED PREMATURITY
Jun Tsao , C. White and M. Luo
tsao@orion.cmc.uab.edu
(E0791) PS04.12.36
Session: III, Board: 100, Room: Not Yet Assigned
HIGH RESOLUTION X-RAY STRUCTURE OF BOVINE PURINE NUCLEOSIDE PHOSPHORYLASE WITH INHIBITORS
Weiru Wang and Steven Ealick
ww17@cornell.edu
(E0384) PS04.12.37
Session: III, Board: 101, Room: Not Yet Assigned
STRUCTURES OF CANDIDA ALBICANS DIHYDROFOLATE REDUCTASE: HOLOENZYME AND TERNARY INHIBITOR COMPLEXES
Marc Whitlow , Andrew J. Howard, David Stewart, Karl D. Hardman, Lee F. Kuyper, David P. Baccanari, Mary Fling, Joseph H. Chan and Robert L. Tansik
marc_whitlow@berlex.com
(S0163) PS04.12.38
Session: III, Board: 102, Room: Not Yet Assigned
STEREOCHEMICAL CONSIDERATIONS IN DRUG DESIGN: THE CRYSTAL STRUCTURES OF HUMAN A-THROMBIN CONPLEXED WITH TWO TRIPEPTIDYL ALDEHYDE INHIBITORS AT 21 RESOLUTION
E. Zhang , R. K. Arni, O. E. Levy and A. Tulinsky
ezhang@cemvax.cem.msu.edu
(E1312) PS04.12.39
Session: III, Board: 103, Room: Not Yet Assigned
CRYSTAL STRUCTURE OF THE NOVEL CYSTEINE PROTEASE, CATHEPSIN K, IN COMPLEX WITH THE INHIBITOR E-64
Baoguang Zhao , Cheryl A. Janson, Ward W. Smith, Micke McQueney, Christopher Jones and Sherin S. Abdel-Meguid
baoguang_zhao-1@sbphrd.com
(E1483) PS04.12.40
Session: III, Board: 104, Room: Not Yet Assigned
DESIGN AND SYNTHESIS OF NOVEL POTENT, NON-PEPTIDE AND ORALLY ACTIVE RENIN INHIBITORS
M. Gruetter , J. Maibaum, V. Rasetti, H. Rueger, R. Goeschke, R. Mah, N.C. Cohen, J. Rahuel, F. Cumin and J. Wood
gruetter@fmi.ch
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